1H-1,2,4-Triazole-3-thiol

Introduction

CAS No. :	3179-31-5	MDL No. :	MFCD00005229
Formula :	C2H3N3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AFBBKYQYNPNMAT-UHFFFAOYSA-N
M.W :	101.13	Pubchem ID :	2723802
Synonyms :		Chemical Name :	1H-1,2,4-Triazole-3-thiol

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	23.63
TPSA :	80.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.24
Log Po/w (XLOGP3) :	0.47
Log Po/w (WLOGP) :	0.09
Log Po/w (MLOGP) :	-0.84
Log Po/w (SILICOS-IT) :	1.49
Consensus Log Po/w :	0.29

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	4.22 mg/ml ; 0.0417 mol/l
Class :	Very soluble
Log S (Ali) :	-1.73
Solubility :	1.9 mg/ml ; 0.0188 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.9
Solubility :	12.8 mg/ml ; 0.127 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.0

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H302-H319	Packing Group:
GHS Pictogram:

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